LAMMPS (2 Jun 2022)
LAMMPS (2 Jun 2022)
Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962
Created orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981)
  1 by 1 by 2 MPI processor grid
Created 500 atoms
  using lattice units in orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981)
  create_atoms CPU = 0.000 seconds
Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962
Created orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981)
  1 by 1 by 3 MPI processor grid
Created 500 atoms
  using lattice units in orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981)
  create_atoms CPU = 0.001 seconds
Setting up Verlet run ...
  Unit style    : lj
  Current step  : 0
  Time step     : 0.005
WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2127)
WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210)
WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60)
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 0 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 2.8
  ghost atom cutoff = 2.8
  binsize = 1.4, bins = 6 6 6
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair lj/cut, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d
      bin: standard
Setting up Verlet run ...
  Unit style    : lj
  Current step  : 0
  Time step     : 0.005
Per MPI rank memory allocation (min/avg/max) = 3.124 | 3.13 | 3.133 Mbytes
   Step          Temp          E_pair         E_mol          TotEng         Press     
         0   0             -6.7733681      0             -6.7733681     -6.2353173    
Step 0: MM energy 2.15568, QM energy -6.77337, Total energy -4.61769
Per MPI rank memory allocation (min/avg/max) = 2.297 | 2.297 | 2.297 Mbytes
   Step          Temp          E_pair         E_mol          TotEng         Press     
         0   1.44           0              0              2.15568        1.2132167    
         1   0             -6.7699814      0             -6.7699814     -6.2120481    
Step 1: MM energy 2.15228, QM energy -6.76998, Total energy -4.6177
         1   1.4377309      0              0              2.1522832      1.211305     
         2   0             -6.7596844      0             -6.7596844     -6.1418368    
Step 2: MM energy 2.14195, QM energy -6.75968, Total energy -4.61774
         2   1.430825       0              0              2.141945       1.2054866    
         3   0             -6.7420029      0             -6.7420029     -6.0231905    
Step 3: MM energy 2.12419, QM energy -6.742, Total energy -4.61781
         3   1.4189655      0              0              2.1241913      1.1954949    
         4   0             -6.7161132      0             -6.7161132     -5.8534999    
Step 4: MM energy 2.0982, QM energy -6.71611, Total energy -4.61791
         4   1.4016029      0              0              2.0981995      1.1808667    
         5   0             -6.6808361      0             -6.6808361     -5.6291449    
Step 5: MM energy 2.06283, QM energy -6.68084, Total energy -4.61801
         5   1.3779738      0              0              2.0628267      1.1609589    
         6   0             -6.6344152      0             -6.6344152     -5.3453369    
Step 6: MM energy 2.01668, QM energy -6.63442, Total energy -4.61773
         6   1.3471497      0              0              2.016683       1.1349892    
         7   0             -6.5752633      0             -6.5752633     -4.9977496    
Step 7: MM energy 1.95826, QM energy -6.57526, Total energy -4.617
         7   1.3081237      0              0              1.9582612      1.1021094    
         8   0             -6.502724       0             -6.502724      -4.5844158    
Step 8: MM energy 1.88618, QM energy -6.50272, Total energy -4.61654
         8   1.2599751      0              0              1.8861828      1.0615437    
         9   0             -6.4153971      0             -6.4153971     -4.103842     
Step 9: MM energy 1.7996, QM energy -6.4154, Total energy -4.6158
         9   1.2021373      0              0              1.7995995      1.0128146    
        10   0             -6.3153532      0             -6.3153532     -3.5633405    
Step 10: MM energy 1.69875, QM energy -6.31535, Total energy -4.6166
        10   1.1347688      0              0              1.6987489      0.95605588   
Total wall time: 0:00:00
Total wall time: 0:00:00
